Task 38687655

Name test_717-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND8342_0
Workunit 31629038
Created 28 Oct 2026, 9:00:32 UTC
Sent 28 Oct 2026, 9:00:38 UTC
Report deadline 2 Nov 2026, 9:00:38 UTC
Received 28 Oct 2026, 10:43:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648117
Run time 21 min 53 sec
CPU time 20 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,121.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.43 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:21:07 (15120): wrapper (7.9.26016): starting
11:21:07 (15120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
11:21:08 (15120): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:21:08 (15120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'E:\BOINC\data\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\BOINC\data\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:42:08 (15120): C:/Windows/system32/cmd.exe exited; CPU time 1224.671875
11:42:08 (15120): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 29435759 bytes.
Dumping objects ->
{3835311} normal block at 0x00000209549F50B0, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835300} normal block at 0x00000209549B7BF0, 32 bytes long.
 Data: <HOME=E:\BOINC\da> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835289} normal block at 0x00000209549B7A70, 32 bytes long.
 Data: <TMP=E:\BOINC\dat> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835278} normal block at 0x00000209549B7D70, 32 bytes long.
 Data: <TEMP=E:\BOINC\da> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835267} normal block at 0x00000209549B8070, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835236} normal block at 0x00000209549F4E10, 48 bytes long.
 Data: <PATH=E:\BOINC\da> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835225} normal block at 0x000002095497F7E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835222} normal block at 0x0000020952CFF190, 8 bytes long.
 Data: <   S	   > 00 00 10 53 09 02 00 00 
{3834590} normal block at 0x000002095497FE10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x0000020952CFEF10, 8 bytes long.
 Data: < D&#156;T	   > 20 44 9C 54 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000020952CF6B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000020952CF85D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000020952D06D20, 16 bytes long.
 Data: < u&#208;R	           > 18 75 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020952D06960, 16 bytes long.
 Data: <&#240;t&#208;R	           > F0 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020952D00C80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000020952D06A00, 16 bytes long.
 Data: <&#200;t&#208;R	           > C8 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020952D06FA0, 16 bytes long.
 Data: <&#160;t&#208;R	           > A0 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020952D06E10, 16 bytes long.
 Data: <xt&#208;R	           > 78 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020952D06A50, 16 bytes long.
 Data: <Pt&#208;R	           > 50 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020952D04960, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000020952D06B90, 16 bytes long.
 Data: <  &#207;R	           > 18 07 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020952D01820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000020952D06DC0, 16 bytes long.
 Data: <&#240; &#207;R	           > F0 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020952D06910, 16 bytes long.
 Data: <&#200; &#207;R	           > C8 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020952D06320, 16 bytes long.
 Data: <&#160; &#207;R	           > A0 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020952D06230, 16 bytes long.
 Data: <x &#207;R	           > 78 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020952D06730, 16 bytes long.
 Data: <P &#207;R	           > 50 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020952D06C80, 16 bytes long.
 Data: <( &#207;R	           > 28 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020952D00BC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000020952D07090, 16 bytes long.
 Data: <  &#207;R	           > 00 06 CF 52 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020952CF0600, 320 bytes long.
 Data: < p&#208;R	   &#192; &#208;R	   > 90 70 D0 52 09 02 00 00 C0 0B D0 52 09 02 00 00 
{284} normal block at 0x0000020952D06AA0, 16 bytes long.
 Data: <0t&#208;R	           > 30 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020952D06C30, 16 bytes long.
 Data: < t&#208;R	           > 08 74 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020952D013A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000020952D06690, 16 bytes long.
 Data: <&#224;s&#208;R	           > E0 73 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020952D01520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000020952D06B40, 16 bytes long.
 Data: <(s&#208;R	           > 28 73 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020952D06820, 16 bytes long.
 Data: < s&#208;R	           > 00 73 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020952D07180, 16 bytes long.
 Data: <&#216;r&#208;R	           > D8 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020952D069B0, 16 bytes long.
 Data: <&#176;r&#208;R	           > B0 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020952D06280, 16 bytes long.
 Data: < r&#208;R	           > 88 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020952D06D70, 16 bytes long.
 Data: <`r&#208;R	           > 60 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020952D065F0, 16 bytes long.
 Data: <&#160;G&#208;R	           > A0 47 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020952D047A0, 40 bytes long.
 Data: <&#240;e&#208;R	    N&#159;T	   > F0 65 D0 52 09 02 00 00 10 4E 9F 54 09 02 00 00 
{270} normal block at 0x0000020952D06BE0, 16 bytes long.
 Data: <@r&#208;R	           > 40 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020952D066E0, 16 bytes long.
 Data: < r&#208;R	           > 18 72 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020952D01760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000020952D07130, 16 bytes long.
 Data: <&#240;q&#208;R	           > F0 71 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020952D071F0, 992 bytes long.
 Data: <0q&#208;R	   ` &#208;R	   > 30 71 D0 52 09 02 00 00 60 17 D0 52 09 02 00 00 
{102} normal block at 0x0000020952D00CE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000020952CFEE20, 16 bytes long.
 Data: <PF&#208;R	           > 50 46 D0 52 09 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000020952D04650, 40 bytes long.
 Data: < &#238;&#207;R	   &#224; &#208;R	   > 20 EE CF 52 09 02 00 00 E0 0C D0 52 09 02 00 00 
{79} normal block at 0x0000020952CFF6E0, 16 bytes long.
 Data: < &#234;}d&#247;           > 80 EA 7D 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000020952CFF050, 16 bytes long.
 Data: <@&#233;}d&#247;           > 40 E9 7D 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x0000020952CFF640, 16 bytes long.
 Data: <&#248;Wzd&#247;           > F8 57 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000020952CFF500, 16 bytes long.
 Data: <&#216;Wzd&#247;           > D8 57 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020952CFF0F0, 16 bytes long.
 Data: <P zd&#247;           > 50 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020952CFF5F0, 16 bytes long.
 Data: <0 zd&#247;           > 30 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020952CFF140, 16 bytes long.
 Data: <&#224; zd&#247;           > E0 02 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020952CFF5A0, 16 bytes long.
 Data: <  zd&#247;           > 10 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020952CFF460, 16 bytes long.
 Data: <p zd&#247;           > 70 04 7A 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020952CFF7D0, 16 bytes long.
 Data: < &#192;xd&#247;           > 18 C0 78 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra